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CAS 16455-61-1 Sodium ferric EDDHA molecular structure lightbox
CAS RN: 16455-61-1

Sodium ferric EDDHA

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  • Product code: starshine_CAS16455-61-1
  • Purity/Analytical Methods: >99.0%
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16455-61-1 / sodium;2-[carboxy-[2-[[carboxy-(2-hydroxyphenyl)methyl]amino]ethylamino]methyl]phenolate;iron

Standard CAS: 16455-61-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
16455-61-1
Multi CAS
No
Molecular Formula
C18H19FeN2NaO6
Molecular Weight
438.200000
Exact Mass
438.049016
SMILES
C1=CC=C(C(=C1)C(C(=O)O)NCCNC(C2=CC=CC=C2[O-])C(=O)O)O.[Na+].[Fe]
InChI
InChI=1S/C18H20N2O6.Fe.Na/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22;;/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26);;/q;+3;+1/p-4
InChIKey
IRGUSVDPOFXRQF-UHFFFAOYSA-J

Physical Properties

Physical Description
Dry Powder; Liquid; Dry Powder, Other Solid; Liquid, Other Solid; Other Solid; NKRA; Pellets or Large Crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
5
Molar refractivity
90.75
TPSA
141.95

LogP / Solubility

WLOGP
-2.4
MLOGP
-2.09
XLogP3
-2.4
Consensus LogP
-2.3
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 115 of 118 companies (only 2.5% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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